ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate

C18H26O2 — CID 164668614

IUPACethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate
SMILESC=C(CC(C)(C)CC(C)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H26O2/c1-6-20-17(19)15(3)13-18(4,5)12-14(2)16-10-8-7-9-11-16/h7-11,14H,3,6,12-13H2,1-2,4-5H3
InChIKeyGUSHNSFFJFDNAA-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.72
Rot. Bonds7

About ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate

ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate (PubChem CID 164668614) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate
PubChem CID164668614
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Nameethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate
SMILESC=C(CC(C)(C)CC(C)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H26O2/c1-6-20-17(19)15(3)13-18(4,5)12-14(2)16-10-8-7-9-11-16/h7-11,14H,3,6,12-13H2,1-2,4-5H3
InChIKeyGUSHNSFFJFDNAA-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 7-benzamido-4,4-dimethyl-2-methylideneheptanoate
CID 162408957
[2-ethoxycarbonylprop-2-enyl(1-phenylethyl)amino] 2,2-dimethylpropanoate
CID 135035866
(4R)-2,2-dimethyl-4-phenylpentan-1-ol
CID 135189920
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine
CID 142295239

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate?
The IUPAC name of ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate (CID 164668614) is ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate.
What is the SMILES notation for ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate?
The canonical SMILES for ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate is C=C(CC(C)(C)CC(C)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate?
The InChIKey is GUSHNSFFJFDNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-6-20-17(19)15(3)13-18(4,5)12-14(2)16-10-8-7-9-11-16/h7-11,14H,3,6,12-13H2,1-2,4-5H3.
What are the key properties of ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate?
ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate has a molecular weight of 274.40 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate is sourced from PubChem (CID 164668614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).